ACCESSION: MSBNK-Eawag-EQ363453
RECORD_TITLE: Thiamphenicol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3634
CH$NAME: Thiamphenicol
CH$NAME: 2,2-dichloro-N-[1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15Cl2NO5S
CH$EXACT_MASS: 355.00480
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O
CH$IUPAC: InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
CH$LINK: CAS
3785-14-6
CH$LINK: PUBCHEM
CID:5433
CH$LINK: INCHIKEY
OTVAEFIXJLOWRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5240
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 353.9974
MS$FOCUSED_ION: PRECURSOR_M/Z 353.9975
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00n0-5900000000-df71a7418175ce008c40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.64
68.0143 C3H2NO- 1 68.0142 1.51
70.0299 C3H4NO- 1 70.0298 1.18
70.9462 Cl2H- 1 70.9461 1.28
71.014 C3H3O2- 1 71.0139 2.49
72.9933 C2HO3- 1 72.9931 2.77
78.986 CH3O2S- 1 78.9859 0.58
82.9461 CHCl2- 1 82.9461 0.37
84.0091 C3H2NO2- 1 84.0091 0.22
86.0248 C3H4NO2- 1 86.0248 0.33
98.0248 C4H4NO2- 1 98.0248 0.18
105.0344 C7H5O- 1 105.0346 -2.27
114.0198 C4H4NO3- 1 114.0197 1.43
117.0711 C9H9- 1 117.071 1.08
119.0503 C8H7O- 2 119.0502 0.77
121.0296 C7H5O2- 2 121.0295 0.8
121.066 C8H9O- 2 121.0659 0.84
125.952 C2H2Cl2NO- 1 125.9519 1.01
126.9359 C2HCl2O2- 1 126.9359 0.17
130.0422 C9H6O- 1 130.0424 -1.41
133.0537 C8H7NO- 1 133.0533 2.99
135.0453 C8H7O2- 2 135.0452 1.38
145.066 C10H9O- 2 145.0659 0.7
146.0376 C9H6O2- 2 146.0373 1.66
148.0404 C8H6NO2- 1 148.0404 -0.01
154.0095 C7H6O2S- 2 154.0094 0.59
155.0174 C7H7O2S- 2 155.0172 1.26
166.0092 C8H6O2S- 2 166.0094 -0.96
168.9966 C7H5O3S- 2 168.9965 0.66
170.0044 C7H6O3S- 2 170.0043 0.8
173.048 C10H7NO2- 1 173.0482 -1.49
181.033 C9H9O2S- 2 181.0329 0.86
183.0123 C8H7O3S- 2 183.0121 0.72
184.02 C8H8O3S- 2 184.02 0.36
185.0279 C8H9O3S- 2 185.0278 0.76
192.0127 C9H6NO2S- 1 192.0125 1.23
194.0044 C9H6O3S- 2 194.0043 0.45
194.0281 C9H8NO2S- 1 194.0281 -0.02
195.0122 C9H7O3S- 2 195.0121 0.37
196.0075 C8H6NO3S- 1 196.0074 0.73
196.0441 C9H10NO2S- 1 196.0438 1.82
197.0154 C8H7NO3S- 1 197.0152 0.8
197.0272 C9H9O3S- 1 197.0278 -2.99
199.0071 C8H7O4S- 2 199.0071 0.18
208.0437 C10H10NO2S- 2 208.0438 -0.11
209.028 C10H9O3S- 2 209.0278 1.11
212.0388 C9H10NO3S- 1 212.0387 0.72
213.0228 C9H9O4S- 2 213.0227 0.31
222.0233 C10H8NO3S- 1 222.023 1.41
224.0385 C10H10NO3S- 2 224.0387 -0.84
227.0387 C7H14ClNO3S- 2 227.0388 -0.75
240.0339 C10H10NO4S- 1 240.0336 1.32
252.034 C11H10NO4S- 1 252.0336 1.46
282.0447 C12H12NO5S- 1 282.0442 1.93
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
63.9625 1230766.5 191
68.0143 8107.6 1
70.0299 92630.5 14
70.9462 62671.8 9
71.014 58733 9
72.9933 14324.3 2
78.986 6216264 968
82.9461 734390.5 114
84.0091 501637 78
86.0248 307611.5 47
98.0248 89553.9 13
105.0344 12605 1
114.0198 31670.3 4
117.0711 314052.4 48
119.0503 3536691 550
121.0296 219935.5 34
121.066 176632 27
125.952 30890.2 4
126.9359 291825.8 45
130.0422 12308.1 1
133.0537 7638.7 1
135.0453 7488.3 1
145.066 926032.4 144
146.0376 47308.6 7
148.0404 15141.2 2
154.0095 27026.5 4
155.0174 699050.2 108
166.0092 9087.3 1
168.9966 1602587.9 249
170.0044 321683.1 50
173.048 7043.5 1
181.033 718827.4 111
183.0123 421381.8 65
184.02 232119.8 36
185.0279 6413600 999
192.0127 12694.4 1
194.0044 156463.4 24
194.0281 96467.9 15
195.0122 100481 15
196.0075 14404.7 2
196.0441 30984 4
197.0154 150244.3 23
197.0272 43379.2 6
199.0071 72052.2 11
208.0437 24496.6 3
209.028 344739.2 53
212.0388 1204923 187
213.0228 14479.9 2
222.0233 8082.1 1
224.0385 25213.1 3
227.0387 33552.7 5
240.0339 86284.8 13
252.034 45070.9 7
282.0447 39666.9 6
//
